Emamyari Soheila, Mirzaei Masoud, Mohammadinejad Sarah, Fazli Davood, Fazli Hossein
Department of Physics, Institute for Advanced Studies in Basic Sciences (IASBS), Prof. Yousef Sobouti Blvd., Zanjan, 45137-66731, Iran.
Department of Biological Sciences, Institute for Advanced Studies in Basic Sciences (IASBS), Prof. Yousef Sobouti Blvd., Zanjan, 45137-66731, Iran.
Eur Phys J E Soft Matter. 2023 Jul 31;46(8):66. doi: 10.1140/epje/s10189-023-00324-4.
Dependence of the dimerization probability and the aggregation behavior of polymeric macromolecules on their flexibility is studied using Langevin dynamics simulations. It is found that the dimerization probability is a non-monotonic function of the polymers persistence length. For a given value of inter-polymer attraction strength, semiflexible polymers have lower dimerization probability relative to flexible and rigid polymers of the same length. The threshold temperature of the formation of aggregates in a many-polymer system and its dependence on the polymers persistence length is also investigated. The simulation results of two- and many-polymer systems are in good agreement and show how the amount of flexibility affects the dimerization and the aggregation behaviors of polymeric macromolecules.
利用朗之万动力学模拟研究了聚合大分子的二聚化概率和聚集行为对其柔性的依赖性。发现二聚化概率是聚合物持久长度的非单调函数。对于给定的聚合物间吸引强度值，相对于相同长度的柔性和刚性聚合物，半柔性聚合物具有较低的二聚化概率。还研究了多聚合物体系中聚集体形成的阈值温度及其对聚合物持久长度的依赖性。双聚合物和多聚合物体系的模拟结果吻合良好，表明柔性程度如何影响聚合大分子的二聚化和聚集行为。
